N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide

C33H40N8O2 — CID 135369197

About N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 135369197) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 135369197
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N1CCN(CCN2CCCC2)CC1
• InChI: InChI=1S/C33H40N8O2/c1-4-33(42)37-27-19-28(36-32-20-26(34-23-35-32)25-22-38(2)29-10-6-5-9-24(25)29)31(43-3)21-30(27)41-17-15-40(16-18-41)14-13-39-11-7-8-12-39/h4-6,9-10,19-23H,1,7-8,11-18H2,2-3H3,(H,37,42)(H,34,35,36)
• InChIKey: ZCHDFJJCHNZPTA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 135369197) is N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N1CCN(CCN2CCCC2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is ZCHDFJJCHNZPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-4-33(42)37-27-19-28(36-32-20-26(34-23-35-32)25-22-38(2)29-10-6-5-9-24(25)29)31(43-3)21-30(27)41-17-15-40(16-18-41)14-13-39-11-7-8-12-39/h4-6,9-10,19-23H,1,7-8,11-18H2,2-3H3,(H,37,42)(H,34,35,36).

What are the key properties of N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 580.74 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 135369197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).